Information card for entry 7016916

Structure parameters

• Formula: C22 H17 Br N3 O4 Re
• Calculated formula: C22 H17 Br N3 O4 Re
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[NH](C(c3cccc[n]23)(c2cccc[n]12)c1ccccc1)C(=O)C.[Br-]
• Title of publication: Studies of the reactions of tripodal pyridine-containing ligands with Re(CO)(5)Br leading to rheniumtricarbonyl complexes with potential biomedical applications.
• Authors of publication: Griffiths, D. Vaughan; Cheong, Yuen-Ki; Duncanson, Philip; Motevalli, Majid
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10215 - 10228
• a: 17.8235 ± 0.0005 Å
• b: 17.54 ± 0.0003 Å
• c: 16.1051 ± 0.0004 Å
• α: 90°
• β: 120.057 ± 0.001°
• γ: 90°
• Cell volume: 4357.8 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No